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PDB: 86 results
3FQV
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BU of 3fqv by Molmil
Staphylococcus aureus F98Y mutant dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-[3-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine
Descriptor: 5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Trimethoprim-sensitive dihydrofolate reductase
Authors:Anderson, A.C, Frey, K.M, Liu, J, Lombardo, M.N.
Deposit date:2009-01-07
Release date:2009-03-24
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal structures of wild-type and mutant methicillin-resistant Staphylococcus aureus dihydrofolate reductase reveal an alternate conformation of NADPH that may be linked to trimethoprim resistance.
J.Mol.Biol., 387, 2009
3FQC
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BU of 3fqc by Molmil
Staphylococcus aureus dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-[3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]-6-methylpyrimidine (UCP115A)
Descriptor: 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Trimethoprim-sensitive dihydrofolate reductase
Authors:Anderson, A.C, Frey, K.M, Liu, J, Lombardo, M.N.
Deposit date:2009-01-07
Release date:2009-03-24
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Crystal structures of wild-type and mutant methicillin-resistant Staphylococcus aureus dihydrofolate reductase reveal an alternate conformation of NADPH that may be linked to trimethoprim resistance.
J.Mol.Biol., 387, 2009
3E0B
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BU of 3e0b by Molmil
Bacillus anthracis Dihydrofolate Reductase complexed with NADPH and 2,4-diamino-5-(3-(2,5-dimethoxyphenyl)prop-1-ynyl)-6-ethylpyrimidine (UCP120B)
Descriptor: 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Anderson, A.C, Beierlein, J.M, Frey, K.M.
Deposit date:2008-07-31
Release date:2008-11-25
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Synthetic and Crystallographic Studies of a New Inhibitor Series Targeting Bacillus anthracis Dihydrofolate Reductase
J.Med.Chem., 51, 2008
3FQZ
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BU of 3fqz by Molmil
Staphylococcus aureus dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-[3-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine
Descriptor: 5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Trimethoprim-sensitive dihydrofolate reductase
Authors:Anderson, A.C, Frey, K.M, Liu, J, Lombardo, M.N.
Deposit date:2009-01-07
Release date:2009-03-24
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Crystal structures of wild-type and mutant methicillin-resistant Staphylococcus aureus dihydrofolate reductase reveal an alternate conformation of NADPH that may be linked to trimethoprim resistance.
J.Mol.Biol., 387, 2009
3FQF
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BU of 3fqf by Molmil
Staphylococcus aureus F98Y mutant dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-[3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]-6-methylpyrimidine (UCP115A)
Descriptor: 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Trimethoprim-sensitive dihydrofolate reductase
Authors:Anderson, A.C, Frey, K.M, Liu, J, Lombardo, M.N.
Deposit date:2009-01-07
Release date:2009-03-24
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Crystal structures of wild-type and mutant methicillin-resistant Staphylococcus aureus dihydrofolate reductase reveal an alternate conformation of NADPH that may be linked to trimethoprim resistance.
J.Mol.Biol., 387, 2009
3S9U
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BU of 3s9u by Molmil
Bacillus anthracis Dihydrofolate Reductase bound to propargyl-linked TMP analog, UCP120J
Descriptor: 6-ethyl-5-[3-(4-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Anderson, A.C, Beierlein, J.M.
Deposit date:2011-06-02
Release date:2012-06-13
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-Activity Studies of Heterocyclic Propargyl-linked TMP Analogs Targeting Bacillus anthracis Dihydrofolate Reductase
To be Published
5IST
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BU of 5ist by Molmil
Staphylococcus aureus Dihydrofolate Reductase complexed with beta-NADPH, cyclic alpha-NADPH anomer and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1106)
Descriptor: 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Anderson, A.C, Reeve, S.M.
Deposit date:2016-03-15
Release date:2017-06-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.723 Å)
Cite:Charged Propargyl-Linked Antifolates Reveal Mechanisms of Antifolate Resistance and Inhibit Trimethoprim-Resistant MRSA Strains Possessing Clinically Relevant Mutations.
J. Med. Chem., 59, 2016
5ISQ
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BU of 5isq by Molmil
Staphylococcus aureus H30N, F98Y Dihydrofolate Reductase mutant complexed with beta-NADPH and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1106)
Descriptor: 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid, Dihydrofolate reductase, GLYCEROL, ...
Authors:Anderson, A.C, Reeve, S.M.
Deposit date:2016-03-15
Release date:2017-06-28
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Charged Propargyl-Linked Antifolates Reveal Mechanisms of Antifolate Resistance and Inhibit Trimethoprim-Resistant MRSA Strains Possessing Clinically Relevant Mutations.
J. Med. Chem., 59, 2016
5ISP
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BU of 5isp by Molmil
Staphylococcus aureus F98Y Dihydrofolate Reductase mutant complexed with beta-NADPH and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1106)
Descriptor: 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid, Dihydrofolate reductase, GLYCEROL, ...
Authors:Anderson, A.C, Reeve, S.M.
Deposit date:2016-03-15
Release date:2017-06-28
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Charged Propargyl-Linked Antifolates Reveal Mechanisms of Antifolate Resistance and Inhibit Trimethoprim-Resistant MRSA Strains Possessing Clinically Relevant Mutations.
J. Med. Chem., 59, 2016
1CI7
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BU of 1ci7 by Molmil
TERNARY COMPLEX OF THYMIDYLATE SYNTHASE FROM PNEUMOCYSTIS CARINII
Descriptor: 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, PROTEIN (THYMIDYLATE SYNTHASE)
Authors:Anderson, A.C, O'Neil, R.H, Delano, W.L, Stroud, R.M.
Deposit date:1999-04-08
Release date:2000-04-10
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:The structural mechanism for half-the-sites reactivity in an enzyme, thymidylate synthase, involves a relay of changes between subunits.
Biochemistry, 38, 1999
1YQA
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BU of 1yqa by Molmil
Engineering the structural stability and functional properties of the GI domain into the intrinsically unfolded GII domain of the yeast linker histone Hho1p
Descriptor: Histone H1
Authors:Sanderson, A, Stott, K, Stevens, T.J, Thomas, J.O.
Deposit date:2005-02-01
Release date:2005-05-24
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Engineering the Structural Stability and Functional Properties of the GI Domain into the Intrinsically Unfolded GII Domain of the Yeast Linker Histone Hho1p.
J.Mol.Biol., 349, 2005
3AU0
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BU of 3au0 by Molmil
Structural and biochemical characterization of ClfB:ligand interactions
Descriptor: Clumping factor B, MAGNESIUM ION
Authors:Ganesh, V.K, Barbu, E.M, Deivanayagam, C.C.S, Le, B, Anderson, A.S, Matsuka, Y, Lin, S.L, Foster, T.F, Narayana, S.V.L, Hook, M.
Deposit date:2011-01-28
Release date:2011-05-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Structural and biochemical characterization of ClfB:ligand interactions
To be published
3NAV
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BU of 3nav by Molmil
Crystal structure of an alpha subunit of tryptophan synthase from Vibrio cholerae O1 biovar El Tor str. N16961
Descriptor: 1,2-ETHANEDIOL, Tryptophan synthase alpha chain
Authors:Nocek, B, Makowska-Grzyska, M, Kwon, K, Anderson, A, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2010-06-02
Release date:2010-06-30
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of an alpha subunit of tryptophan synthase from Vibrio cholerae O1 biovar El Tor str. N16961
To be Published
4Q67
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BU of 4q67 by Molmil
Staphylococcus aureus F98Y mutant dihydrofolate reductase complexed with NADPH
Descriptor: Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Reeve, S.M, Anderson, A.C.
Deposit date:2014-04-21
Release date:2014-12-31
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Protein design algorithms predict viable resistance to an experimental antifolate.
Proc.Natl.Acad.Sci.USA, 112, 2015
4XEC
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Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3R)-3-[3-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1061)
Descriptor: 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, ACETATE ION, Dihydrofolate reductase, ...
Authors:Reeve, S.M, Anderson, A.C.
Deposit date:2014-12-23
Release date:2015-07-22
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.692 Å)
Cite:Nonracemic Antifolates Stereoselectively Recruit Alternate Cofactors and Overcome Resistance in S. aureus.
J.Am.Chem.Soc., 137, 2015
4TU5
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BU of 4tu5 by Molmil
Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3S)-3-[3-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1062)
Descriptor: 6-ethyl-5-{(3S)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Reeve, S.M, Anderson, A.C.
Deposit date:2014-06-23
Release date:2015-07-08
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.161 Å)
Cite:Nonracemic Antifolates Stereoselectively Recruit Alternate Cofactors and Overcome Resistance in S. aureus.
J.Am.Chem.Soc., 137, 2015
6UJE
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BU of 6uje by Molmil
Crystal structure of the Clostridial cellulose synthase subunit Z (CcsZ) from Clostridioides difficile
Descriptor: CALCIUM ION, Endoglucanase
Authors:Scott, W, Lowrance, B, Anderson, A.C, Weadge, J.T.
Deposit date:2019-10-03
Release date:2020-10-14
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Identification of the Clostridial cellulose synthase and characterization of the cognate glycosyl hydrolase, CcsZ.
Plos One, 15, 2020
6UJF
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BU of 6ujf by Molmil
Crystal structure of the Clostridial cellulose synthase subunit Z (CcsZ) from Clostridioides difficile
Descriptor: Endoglucanase, beta-D-glucopyranose
Authors:Scott, W, Lowrance, B, Anderson, A.C, Weadge, J.T.
Deposit date:2019-10-03
Release date:2020-10-14
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Identification of the Clostridial cellulose synthase and characterization of the cognate glycosyl hydrolase, CcsZ.
Plos One, 15, 2020
3SGY
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BU of 3sgy by Molmil
Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3S)-3-[3-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1006)
Descriptor: 6-ethyl-5-{(3S)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Frey, K.M, Anderson, A.C.
Deposit date:2011-06-15
Release date:2012-03-07
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.598 Å)
Cite:Toward New Therapeutics for Skin and Soft Tissue Infections: Propargyl-Linked Antifolates Are Potent Inhibitors of MRSA and Streptococcus pyogenes.
Plos One, 7, 2012
3SH2
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BU of 3sh2 by Molmil
Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)pyrimidine-2,4-diamine (UCP120J)
Descriptor: 6-ethyl-5-[3-(4-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Frey, K.M, Anderson, A.C.
Deposit date:2011-06-15
Release date:2012-03-07
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.999 Å)
Cite:Toward New Therapeutics for Skin and Soft Tissue Infections: Propargyl-Linked Antifolates Are Potent Inhibitors of MRSA and Streptococcus pyogenes.
Plos One, 7, 2012
4XE6
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BU of 4xe6 by Molmil
Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3R)-3-[3-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1061)
Descriptor: 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, ACETATE ION, Dihydrofolate reductase, ...
Authors:Reeve, S.M, Anderson, A.C.
Deposit date:2014-12-23
Release date:2016-01-20
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.692 Å)
Cite:Stereo-selectively Induced Cofactor Switching Provides Insight into Cofactor Site Plasticity as a Possible Mechanism of Antifolate Resistance
To Be Published
5JA3
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BU of 5ja3 by Molmil
Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta- NADPH and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-b iphenyl]-4-carboxylic acid (UCP1106)
Descriptor: 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Hajian, B, Anderson, A.C.
Deposit date:2016-04-11
Release date:2016-08-24
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.814 Å)
Cite:Propargyl-Linked Antifolates Are Potent Inhibitors of Drug-Sensitive and Drug-Resistant Mycobacterium tuberculosis.
Plos One, 11, 2016
1QZF
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BU of 1qzf by Molmil
Crystal structure of DHFR-TS from Cryptosporidium hominis
Descriptor: 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, FOLIC ACID, ...
Authors:O'Neil, R.H, Lilien, R.H, Donald, B.R, Stroud, R.M, Anderson, A.C.
Deposit date:2003-09-16
Release date:2003-11-11
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Phylogenetic classification of protozoa based on the structure of the linker domain in the bifunctional enzyme, dihydrofolate reductase-thymidylate synthase
J.Biol.Chem., 278, 2003
5HF2
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BU of 5hf2 by Molmil
Staphylococcus aureus Dihydrofolate Reductase complexed with cyclized alpha-NADPH anomer and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1175)
Descriptor: 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid, Dihydrofolate reductase, GLYCEROL, ...
Authors:Reeve, S.M, Anderson, A.C.
Deposit date:2016-01-06
Release date:2017-01-18
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Staphylococcus aureus Dihydrofolate Reductase complexed with cyclized alpha-NADPH anomer and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1175)
To Be Published
3EEM
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BU of 3eem by Molmil
Candida glabrata Dihydrofolate Reductase complexed with 2,4-diamino-5-[3-methyl-3-(3-methoxy-5-(2,6-dimethylphenyl)phenyl)prop-1-ynyl]-6-methylpyrimidine(UCP111D26M) and NADPH
Descriptor: 5-[(3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Liu, J, Anderson, A.
Deposit date:2008-09-04
Release date:2009-08-18
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Probing the active site of Candida glabrata dihydrofolate reductase with high resolution crystal structures and the synthesis of new inhibitors
Chem.Biol.Drug Des., 73, 2009

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